I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C₂H₆ (Ethane)

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		302
	Energy 298.15K		282
	Atomization Enthalpy 298.15K	x	272	x
	Atomization Enthalpy 0K	x	273	x
	Entropy (298.15K)	x	244	x
	Entropy at any temperature		244
	Integrated Heat Capacity	x	243	x
	Heat Capacity (Cp)	x	243	x
	Nuclear Repulsion Energy		259
	HOMO-LUMO Energies		248
	Barriers to Internal Rotation	x	16	x
Geometries	Cartesians	x	215
	Internal Coordinates	x	215	x
	Products of moments of inertia	x	234	x
	Rotational Constants	x	238	x
	Point Group		239
Vibrations	Vibrational Frequencies	x	239	x
	Vibrational Intensities		216
	Zero-point energies	x	239	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		176
	Dipole	x	167	x
	Quadrupole	x	163	x
	Polarizability	x	153	x
Other results	Spin		0
	Number of basis functions		33
	Diagnostics		6
	Conformations		1